1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione

C40H48F3N9O4S — CID 171565712

About 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565712) has the molecular formula C40H48F3N9O4S and a molecular weight of 807.94 g/mol. Its IUPAC name is 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565712
• Molecular Formula: C40H48F3N9O4S
• Molecular Weight: 807.94 g/mol
• Exact Mass: 807.35
• IUPAC Name: 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCC(CN4CCC(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
• InChI: InChI=1S/C40H48F3N9O4S/c1-49-35-22-30(9-10-34(35)37(48-49)52-20-15-36(53)47-39(52)54)27-7-5-26(6-8-27)25-50-16-11-28(12-17-50)29-3-2-4-33(21-29)57(55,56)51-18-13-32(14-19-51)46-38-44-23-31(24-45-38)40(41,42)43/h2-4,9-10,21-24,26-28,32H,5-8,11-20,25H2,1H3,(H,44,45,46)(H,47,53,54)
• InChIKey: ZJIBLLVZAQFKML-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.94
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565712) is 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCC(CN4CCC(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21.

What is the InChIKey of 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is ZJIBLLVZAQFKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N9O4S/c1-49-35-22-30(9-10-34(35)37(48-49)52-20-15-36(53)47-39(52)54)27-7-5-26(6-8-27)25-50-16-11-28(12-17-50)29-3-2-4-33(21-29)57(55,56)51-18-13-32(14-19-51)46-38-44-23-31(24-45-38)40(41,42)43/h2-4,9-10,21-24,26-28,32H,5-8,11-20,25H2,1H3,(H,44,45,46)(H,47,53,54).

What are the key properties of 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 807.94 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).